Information card for entry 4032258

Structure parameters

• Formula: C37 H27 B Cl2 F2 N2 O4
• Calculated formula: C37 H27 B Cl2 F2 N2 O4
• SMILES: Clc1c(n2c(c1)C(=c1[n](c(c(Cl)c1)c1ccc(OC)cc1)[B]2(F)F)c1ccc(cc1)C(=O)OCc1ccccc1)c1ccc(OC)cc1
• Title of publication: Synthesis and Spectroscopic Investigation of a Series of Push-Pull Boron Dipyrromethenes (BODIPYs).
• Authors of publication: Xuan, Sunting; Zhao, Ning; Ke, Xiangyi; Zhou, Zehua; Fronczek, Frank R.; Kadish, Karl M.; Smith, Kevin M.; Vicente, M Graça H
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 5
• Pages of publication: 2545 - 2557
• a: 13.0943 ± 0.0015 Å
• b: 13.8006 ± 0.0016 Å
• c: 17.659 ± 0.002 Å
• α: 83.546 ± 0.007°
• β: 83.396 ± 0.007°
• γ: 80.198 ± 0.007°
• Cell volume: 3109.6 ± 0.6 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1765
• Residual factor for significantly intense reflections: 0.0926
• Weighted residual factors for significantly intense reflections: 0.2124
• Weighted residual factors for all reflections included in the refinement: 0.2638
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No